CID 16076100

Chembl215001

Structural Information

Molecular Formula
C19H24O4
SMILES
C1CCC(CC1)C2(CC(=O)CC(=O)O2)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C19H24O4/c20-16-8-6-14(7-9-16)10-11-19(15-4-2-1-3-5-15)13-17(21)12-18(22)23-19/h6-9,15,20H,1-5,10-13H2
InChIKey
RZZODQPBBSDUQY-UHFFFAOYSA-N
Compound name
6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

316.16745 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 175.5
[M+Na]+ 339.15667 178.9
[M-H]- 315.16017 183.1
[M+NH4]+ 334.20127 189.1
[M+K]+ 355.13061 176.2
[M+H-H2O]+ 299.16471 167.2
[M+HCOO]- 361.16565 189.7
[M+CH3COO]- 375.18130 202.6
[M+Na-2H]- 337.14212 176.8
[M]+ 316.16690 169.8
[M]- 316.16800 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.